(3S)-5-amino-3'-[4-(4,4-difluoropiperidin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile

C32H37F2N7O2 — CID 178044171

IUPAC(3S)-5-amino-3'-[4-(4,4-difluoropiperidin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
SMILESC[C@H](Oc1cc(N2CCC(F)(F)CC2)nc(-c2noc3c2CCC[C@@]32CCc3ccc(N)c(C#N)c32)n1)[C@@H]1CCCN1C
InChIInChI=1S/C32H37F2N7O2/c1-19(24-6-4-14-40(24)2)42-26-17-25(41-15-12-32(33,34)13-16-41)37-30(38-26)28-21-5-3-10-31(29(21)43-39-28)11-9-20-7-8-23(36)22(18-35)27(20)31/h7-8,17,19,24H,3-6,9-16,36H2,1-2H3/t19-,24-,31-/m0/s1
InChIKeyOHRPQFKSDBOZFE-XPAXXVQVSA-N
MW589.69 g/mol
LogP5.25
Rot. Bonds5

About (3S)-5-amino-3'-[4-(4,4-difluoropiperidin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile

(3S)-5-amino-3'-[4-(4,4-difluoropiperidin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (PubChem CID 178044171) has the molecular formula C32H37F2N7O2 and a molecular weight of 589.69 g/mol. Its IUPAC name is (3S)-5-amino-3'-[4-(4,4-difluoropiperidin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile.

Molecular Properties

Compound Name(3S)-5-amino-3'-[4-(4,4-difluoropiperidin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
PubChem CID178044171
Molecular FormulaC32H37F2N7O2
Molecular Weight589.69 g/mol
Exact Mass589.30
IUPAC Name(3S)-5-amino-3'-[4-(4,4-difluoropiperidin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
SMILESC[C@H](Oc1cc(N2CCC(F)(F)CC2)nc(-c2noc3c2CCC[C@@]32CCc3ccc(N)c(C#N)c32)n1)[C@@H]1CCCN1C
InChIInChI=1S/C32H37F2N7O2/c1-19(24-6-4-14-40(24)2)42-26-17-25(41-15-12-32(33,34)13-16-41)37-30(38-26)28-21-5-3-10-31(29(21)43-39-28)11-9-20-7-8-23(36)22(18-35)27(20)31/h7-8,17,19,24H,3-6,9-16,36H2,1-2H3/t19-,24-,31-/m0/s1
InChIKeyOHRPQFKSDBOZFE-XPAXXVQVSA-N
XLogP5.25
TPSA117.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (3S)-5-amino-3'-[4-(4,4-difluoropiperidin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2R,4S)-4-[2-[5-[2-(2,6-difluorophenyl)propan-2-yl]-1,2-oxazol-3-yl]-6-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]oxypiperidin-2-yl]acetonitrile
CID 172217631
2-[(2R,4S)-4-[2-[5-[2-(2,6-difluorophenyl)propan-2-yl]-1,2-oxazol-3-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]oxypiperidin-2-yl]acetonitrile
CID 172217680
2-[(2R,4S)-4-[2-[5-[2-(2,6-difluorophenyl)propan-2-yl]-4-methyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]oxypiperidin-2-yl]acetonitrile
CID 172217740
6-Amino-2-[3-[4-(3,3-difluoropiperidin-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile
CID 178044118
(3S)-5-amino-3'-[4-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
CID 178044119
5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
CID 178044125
(7R)-2'-amino-3-[9-[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]purin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
CID 178044135
(3S)-5-amino-3'-[4-[[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]oxy]-6-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
CID 178044145
5-amino-3'-[4-[(E)-(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)methylideneamino]-6-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
CID 178044149
(3S)-5-amino-3'-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
CID 178044154
(7R)-2'-amino-3-[4-[[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]oxy]-6-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
CID 178044158
(7R)-2'-amino-3-[4-[[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]oxy]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
CID 178044179

Frequently Asked Questions

What is the IUPAC name of (3S)-5-amino-3'-[4-(4,4-difluoropiperidin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?
The IUPAC name of (3S)-5-amino-3'-[4-(4,4-difluoropiperidin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (CID 178044171) is (3S)-5-amino-3'-[4-(4,4-difluoropiperidin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile.
What is the SMILES notation for (3S)-5-amino-3'-[4-(4,4-difluoropiperidin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?
The canonical SMILES for (3S)-5-amino-3'-[4-(4,4-difluoropiperidin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is C[C@H](Oc1cc(N2CCC(F)(F)CC2)nc(-c2noc3c2CCC[C@@]32CCc3ccc(N)c(C#N)c32)n1)[C@@H]1CCCN1C.
What is the InChIKey of (3S)-5-amino-3'-[4-(4,4-difluoropiperidin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?
The InChIKey is OHRPQFKSDBOZFE-XPAXXVQVSA-N. The full InChI is InChI=1S/C32H37F2N7O2/c1-19(24-6-4-14-40(24)2)42-26-17-25(41-15-12-32(33,34)13-16-41)37-30(38-26)28-21-5-3-10-31(29(21)43-39-28)11-9-20-7-8-23(36)22(18-35)27(20)31/h7-8,17,19,24H,3-6,9-16,36H2,1-2H3/t19-,24-,31-/m0/s1.
What are the key properties of (3S)-5-amino-3'-[4-(4,4-difluoropiperidin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?
(3S)-5-amino-3'-[4-(4,4-difluoropiperidin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile has a molecular weight of 589.69 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-amino-3'-[4-(4,4-difluoropiperidin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is sourced from PubChem (CID 178044171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).